N-[2-(4-methylpiperidin-1-yl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide

C24H37N7O — CID 20912351

IUPACN-[2-(4-methylpiperidin-1-yl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
SMILESCC1CCN(CCNC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1
InChIInChI=1S/C24H37N7O/c1-18-8-13-29(14-9-18)15-10-25-24(32)19-6-5-11-30(16-19)22-21-23(27-17-26-22)31-12-4-2-3-7-20(31)28-21/h17-19H,2-16H2,1H3,(H,25,32)
InChIKeyTUIBRTRLXAMDLS-UHFFFAOYSA-N
MW439.61 g/mol
LogP2.62
Rot. Bonds5

About N-[2-(4-methylpiperidin-1-yl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide

N-[2-(4-methylpiperidin-1-yl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide (PubChem CID 20912351) has the molecular formula C24H37N7O and a molecular weight of 439.61 g/mol. Its IUPAC name is N-[2-(4-methylpiperidin-1-yl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylpiperidin-1-yl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
PubChem CID20912351
Molecular FormulaC24H37N7O
Molecular Weight439.61 g/mol
Exact Mass439.31
IUPAC NameN-[2-(4-methylpiperidin-1-yl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
SMILESCC1CCN(CCNC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1
InChIInChI=1S/C24H37N7O/c1-18-8-13-29(14-9-18)15-10-25-24(32)19-6-5-11-30(16-19)22-21-23(27-17-26-22)31-12-4-2-3-7-20(31)28-21/h17-19H,2-16H2,1H3,(H,25,32)
InChIKeyTUIBRTRLXAMDLS-UHFFFAOYSA-N
XLogP2.62
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.61
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperidin-1-yl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?
The IUPAC name of N-[2-(4-methylpiperidin-1-yl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide (CID 20912351) is N-[2-(4-methylpiperidin-1-yl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-[2-(4-methylpiperidin-1-yl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?
The canonical SMILES for N-[2-(4-methylpiperidin-1-yl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide is CC1CCN(CCNC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1.
What is the InChIKey of N-[2-(4-methylpiperidin-1-yl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?
The InChIKey is TUIBRTRLXAMDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N7O/c1-18-8-13-29(14-9-18)15-10-25-24(32)19-6-5-11-30(16-19)22-21-23(27-17-26-22)31-12-4-2-3-7-20(31)28-21/h17-19H,2-16H2,1H3,(H,25,32).
What are the key properties of N-[2-(4-methylpiperidin-1-yl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?
N-[2-(4-methylpiperidin-1-yl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide has a molecular weight of 439.61 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperidin-1-yl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 20912351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).